A Computer Simulation of the Electronic Structure of Leucine in Aqueous Solution

作者：Wang, X.; Zheng, H.^*

来源：Journal of Solution Chemistry, 2011, 40(7): 1317-1340.

DOI：10.1007/s10953-011-9708-0

• Leucine
• Electronic structure
• Water
• Free cluster calculation
• Self-consistent cluster-embedding calculation

In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H(2)O, Leu+8H(2)O and Leu+9H(2)O. The results indicated that the system Leu+8H(2)O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H(2)O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of Leu could be well simulated by the dipole potential. The obtained equivalent potential can be applied directly to the electronic structure calculation of proteins in solution.

• 出版日期2011-7
• 单位同济大学